N-[(4-chlorophenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 443181
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H20ClN3O2/c1-14-3-2-4-16(11-14)12-20-24-23-19(26-20)10-9-18(25)22-13-15-5-7-17(21)8-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: JXJBHGOLRRITDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(4-chlorobenzyl)-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.217027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1186903
• LogD (pH = 7.4): 3.1186903
• Log P: 3.1186903
• 摩尔折射率: 102.6577 cm^3
• 极化性: 38.591908 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.83
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7